MOLECULAR DOCKING ELLAGIC ACID AND CALCIUM PHOSPHATE AGAINST INFLAMMATORY PROTEIN TLR2 AND TLR4 IN SILICO

Inflammation is an innate immune system response to various injury stimuli, such as pathogens, injury, or metabolic stress. Inflammatory proteins that play a role in inflammatory sterile conditions (trauma) or bacterial-induced circumstances, played by TLR2 and TLR4. Ellagic acid (EA) is one of the biological molecules found in pomegranate and it has the potential anti-inflammatory. Calcium phosphate is included as the main ingredient in osteogenesis bone graft. The activity test is done to determine the potential of ellagic acid and calcium phosphate as an anti-inflammatory agent. To test the potential of ellagic acid and calcium phosphate as an anti-inflammatory agent, the biological activity was tested using the PASS Server. To understand the interaction between ellagic acid and calcium phosphate with TLR2 and TLR4, molecular docking analysis specifically used PyRx software v.0.9.5. The results of the exploration of the PubChem database of 3D structures and data SMILE shows that ellagic acid has a Pa (probability of activity) as an anti-inflammatory by 0.749. Ellagic acid and calcium phosphate tend to bind strongly to TLR2 compared to TLR4, as indicated by the results of a stronger binding affinity. Ellagic acid and calcium phosphate will remain attached to TLR but do not have a strong potential for induction of inflammation.